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ENAMINE-ZINC07002913

 MMsINC code: MMs01718444
Type: Tautomer
Formula: C19H20N2O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CN1CCc2c(C1)cccc2
InChI:   InChI=1/C19H20N2O3/c22-19(12-21-8-7-15-3-1-2-4-16(15)11-21)20-10-14-5-6-17-18(9-14)24-13-23-17/h1-6,9H,7-8,10-13H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.38 g/mol  logS: -3.33577  SlogP: 2.62257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324655  Sterimol/B1: 2.74413  Sterimol/B2: 3.58849  Sterimol/B3: 3.97049
  Sterimol/B4: 5.24616  Sterimol/L: 19.6005 
 
 Surface and Volume Properties
  Accessible surface: 602.589  Positive charged surface: 411.836  Negative charged surface: 190.753  Volume: 313.5
  Hydrophobic surface: 495.364  Hydrophilic surface: 107.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01718443
ENAMINE-ZINC07002913